Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11640
- Core Entity Id
- 16107
- Source Entity Count
- 1
- Preferred Name
- Asparanin b2
- Name En
- Pubchem Id
- 163183877
- Smiles Canonical
- CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)C)O)O)OC8C(C(C(CO8)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)C)OC1
- Molecular Formula
- C44H72O16
- Molecular Weight
- 857.0440
- Inchikey
- FQEGQNRTQVJFCY-HSEBYGPSSA-N
- Inchi
- InChI=1S/C44H72O16/c1-19-8-13-44(54-17-19)20(2)30-27(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)56-41-38(35(50)31(46)21(3)55-41)59-39-36(51)33(48)29(18-53-39)58-40-37(52)34(49)32(47)28(16-45)57-40/h19-41,45-52H,6-18H2,1-5H3/t19-,20-,21-,22+,23-,24+,25-,26-,27-,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+,39-,40-,41-,42-,43-,44+/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)C)OC1
- Cas Id
- Ob Score
- Mol Logp
- 0.9331
- Num H Donors
- 8
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1660
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Asparanin B2
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Asparanin b2
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Asparanin b2
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
asparanin b2
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017106
Npass
NPC183994
Tcmid
1870
Pub Chem
163183877
Tcmbank
TCMBANKIN020589
Etcm Ingredient
Asparanin B2
Itcmdb Generated
ITX-INGREDIENT-AE51800F80D7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C44H72O16/c1-19-8-13-44(54-17-19)20(2)30-27(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)56-41-38(35(50)31(46)21(3)55-41)59-39-36(51)33(48)29(18-53-39)58-40-37(52)34(49)32(47)28(16-45)57-40/h19-41,45-52H,6-18H2,1-5H3/t19-,20-,21-,22+,23-,24+,25-,26-,27-,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+,39-,40-,41-,42-,43-,44+/m0/s1
Mol Wt
857.0440000000004
Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)C)O)O)OC8C(C(C(CO8)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)C)OC1
Mol Log P
0.9331000000000056
In Ch Ikey
FQEGQNRTQVJFCY-HSEBYGPSSA-N
Num Hdonors
8
Drug Likeness
0.166
Num Hacceptors
16
Isomeric Smiles
C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)C)O)O)OC8C(C(C(CO8)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)C)OC1
Molecular Weight
856.480
Molecular Formula
C44H72O16
Molecular Formula
C44H72O16
Molecular Formula
C44H72O16
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.022
Quantitative Estimate Of Drug Likeness（Qed）
0.166